Ni-Zr 合金高温熔体与非晶形成能力的分子动力学研究.

In this paper, the atomic structure and thermodynamic property aspects of the high-temperature melts of Ni-Zr alloys with different compositions are investigated using molecular dynamics simulations to analyze the factors affecting their amorphous formation ability. By observing the change of the average atomic volume with temperature during the cooling process and the change of the proportion of amorphous structure in the visual analysis of the configuration at 300 K, it is found that the amorphous formation ability of Ni-Zr alloy shows a significant decrease and then rebound in the interval of 60%-90% of Ni content. The thermodynamic parameters such as mixing enthalpy, mixing entropy, and mixing free energy did not show significant correlation with the amorphous formation ability, and the change of the second-order partial derivative of the mixing free energy reflected that the change of the thermodynamic factors significantly affected the amorphous formation ability. The structural parameters such as two-body distribution function and coordination number, which are closely related to the amorphous formation ability, show a weak correlation, and the Warren-Cowley parameter and bond length analysis reveal that the variation of Ni-Zr bond shows the same trend with the amorphous formation ability. This study is helpful to deepen the understanding of the relationship between high-temperature melting and amorphous formation ability of alloys. [ABSTRACT FROM AUTHOR]